From: Kasra Fattah (kasra.fattah_at_gmail.com)
Date: Tue Dec 10 2013 - 12:02:53 CST
Giacomo, I'll try it and report it back, it may take a while as it was
happening after 5ns, I've turned the ABF off and I'll let you know as soon
as I get the results.
Thanks,
Kasra.
On Tue, Dec 10, 2013 at 11:40 AM, Giacomo Fiorin
<giacomo.fiorin_at_gmail.com>wrote:
> Hello Kasra, if you disable ABF and run two unbiased MD simulations from
> the same restart file, and run for a few million MD steps, do you ever see
> the exact same trajectory between the two files?
>
> Giacomo
>
>
> On Tue, Dec 10, 2013 at 12:30 PM, Kasra Fattah <kasra.fattah_at_gmail.com>wrote:
>
>> Hi all,
>>
>> I'm doing an ABF simulation, I ran the system for a few nanoseconds and
>> then I tried to continue that simulation with the respective restart files
>> from the initial simulation, (I'm using colvars as a library in LAMMPS)
>> I launched two exactly the same simulations based on the config file and
>> restart files and also number of processors, but the trend between two
>> continuations starts to deviate after some time! Shouldn't I expect exactly
>> the same trends between these two runs? or is there any randomness in
>> effect somewhere?
>> I'd really appreciate it if you clarify this to me.
>>
>> Cheers,
>> Kasra.
>>
>
>
This archive was generated by hypermail 2.1.6 : Tue Dec 31 2013 - 23:24:05 CST